1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate

C29H30Cl2N2O9 — CID 145114382

About 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate

1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate (PubChem CID 145114382) has the molecular formula C29H30Cl2N2O9 and a molecular weight of 621.47 g/mol. Its IUPAC name is 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate
• PubChem CID: 145114382
• Molecular Formula: C29H30Cl2N2O9
• Molecular Weight: 621.47 g/mol
• Exact Mass: 620.13
• IUPAC Name: 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate
• SMILES: COc1cc(Cl)ccc1C(c1ccc(Cl)cc1OC)C(C)OC(=O)CNC(=O)c1nccc(OC)c1OCOC(C)=O
• InChI: InChI=1S/C29H30Cl2N2O9/c1-16(26(20-8-6-18(30)12-23(20)38-4)21-9-7-19(31)13-24(21)39-5)42-25(35)14-33-29(36)27-28(41-15-40-17(2)34)22(37-3)10-11-32-27/h6-13,16,26H,14-15H2,1-5H3,(H,33,36)
• InChIKey: ANOKEZRMVFARQM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.47
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate?

The IUPAC name of 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate (CID 145114382) is 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate.

What is the SMILES notation for 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate?

The canonical SMILES for 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate is COc1cc(Cl)ccc1C(c1ccc(Cl)cc1OC)C(C)OC(=O)CNC(=O)c1nccc(OC)c1OCOC(C)=O.

What is the InChIKey of 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate?

The InChIKey is ANOKEZRMVFARQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O9/c1-16(26(20-8-6-18(30)12-23(20)38-4)21-9-7-19(31)13-24(21)39-5)42-25(35)14-33-29(36)27-28(41-15-40-17(2)34)22(37-3)10-11-32-27/h6-13,16,26H,14-15H2,1-5H3,(H,33,36).

What are the key properties of 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate?

1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate has a molecular weight of 621.47 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 145114382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).